GD020972

Name:

None

Formula:

C141H175O85N50P13S13

Smiles:

Cc1cn([C@@H]2O[C@]3(COP(O)(=S)O[C@@H]4[C@H](COP(O)(=S)O[C@@H]5[C@H](COP(O)(=S)O[C@@H]6[C@H](COP(O)(=S)O[C@@H]7[C@H](COP(O)(=S)O[C@@H]8[C@H](COP(O)(=S)O[C@@H]9[C@H](COP(O)(=S)O[C@@H]%10[C@H](COP(O)(=S)O[C@@H]%11[C@H](COP(O)(=S)O[C@@H]%12[C@H](COP(O)(=S)O[C@@H]%13O[C@H](n%14cnc%15c(N)ncnc%15%14)[C@H](O)[C@H]%13OP(O)(=S)OC[C@]%13%14CO[C@@H]([C@H](n%15cc(C)c(N)nc%15=O)O%13)[C@H]%14OP(O)(=S)OC[C@]%13%14CO[C@@H]([C@H](n%15cc(C)c(=O)[nH]c%15=O)O%13)[C@H]%14O)O[C@H](n%13cc(C)c(=O)[nH]c%13=O)[C@H]%12O)O[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)[C@H]%11O)O[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)[C@H]%10O)O[C@H](n%10ccc(N)nc%10=O)[C@H]9O)O[C@H](n9cc(C)c(=O)[nH]c9=O)[C@H]8O)O[C@H](n8cnc9c(=O)[nH]c(N)nc98)[C@H]7O)O[C@H](n7ccc(N)nc7=O)[C@H]6O)O[C@H](n6cnc7c(N)ncnc76)[C@H]5O)O[C@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4O)CO[C@H]2[C@H]3OP(O)(=S)OC[C@]23CO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@H]3O)c(=O)nc1N

Aglycone:

COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.Cc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O.Cc1cn(C2OC3(COP(O)(O)=S)COC2C3OP(O)(=S)OCC23COC(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)c(=O)nc1N.Cc1cn(C2OC3(COP(O)(O)=S)COC2C3OP(O)(=S)OCC23COC(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)c(=O)nc1N.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OOC(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1

Other Identifiers

• CHEMBL503433

AD00058

Formula: C5H4N5

Smiles:

Nc1ncnc2c1N=C[N]2

HBA:	5	RingCount:	2
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.03	Num_rotatable_bonds:	0
MolWt:	134.12	Num_heavy_atoms:	10
TPSA:	78.26	NumAromaticRings:	1

AD00115

Formula: C4H5ON3

Smiles:

Nc1cc[nH]c(=O)n1

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	111.1	Num_heavy_atoms:	8
TPSA:	71.77	NumAromaticRings:	1

AD00206

Formula: CH5O3PS

Smiles:

COP(O)(O)=S

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.16	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	49.69	NumAromaticRings:	0

AD00207

Formula: C5H4ON5

Smiles:

Nc1nc2c(c(=O)[nH]1)N=C[N]2

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.74	Num_rotatable_bonds:	0
MolWt:	150.12	Num_heavy_atoms:	11
TPSA:	98.23	NumAromaticRings:	1

AD00276

Formula: C5H6O2N2

Smiles:

Cc1c[nH]c(=O)[nH]c1=O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.2
AlogP:	-0.63	Num_rotatable_bonds:	0
MolWt:	126.11	Num_heavy_atoms:	9
TPSA:	65.72	NumAromaticRings:	1

AD14394

Formula: C22H29O14N5P2S2

Smiles:

Cc1cn(C2OC3(COP(O)(O)=S)COC2C3OP(O)(=S)OCC23COC(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)c(=O)nc1N

HBA:	19	RingCount:	6
HBD:	7	FractionCSP3:	0.64
AlogP:	-2.47	Num_rotatable_bonds:	10
MolWt:	713.58	Num_heavy_atoms:	45
TPSA:	261.3	NumAromaticRings:	2